5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole

C11H15NS — CID 59199718

IUPAC5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)(C)C1=CC2N=CSC2C=C1
InChIInChI=1S/C11H15NS/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10/h4-7,9-10H,1-3H3
InChIKeyIEGGVZUKWPKNJR-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.04
Rot. Bonds

About 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole

5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 59199718) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID59199718
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(C)(C)C1=CC2N=CSC2C=C1
InChIInChI=1S/C11H15NS/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10/h4-7,9-10H,1-3H3
InChIKeyIEGGVZUKWPKNJR-UHFFFAOYSA-N
XLogP3.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole (CID 59199718) is 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole is CC(C)(C)C1=CC2N=CSC2C=C1.
What is the InChIKey of 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is IEGGVZUKWPKNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10/h4-7,9-10H,1-3H3.
What are the key properties of 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole?
5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 193.31 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 59199718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).